1,2,3,4,5-pentachloro-6-methylbenzene

C7H3Cl5 — CID 13412

IUPAC1,2,3,4,5-pentachloro-6-methylbenzene
SMILESCc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C7H3Cl5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3
InChIKeyAVSIMRGRHWKCAY-UHFFFAOYSA-N
MW264.37 g/mol
LogP5.26
Rot. Bonds

About 1,2,3,4,5-pentachloro-6-methylbenzene

1,2,3,4,5-pentachloro-6-methylbenzene (PubChem CID 13412) has the molecular formula C7H3Cl5 and a molecular weight of 264.37 g/mol. Its IUPAC name is 1,2,3,4,5-pentachloro-6-methylbenzene.

Molecular Properties

Compound Name1,2,3,4,5-pentachloro-6-methylbenzene
PubChem CID13412
Molecular FormulaC7H3Cl5
Molecular Weight264.37 g/mol
Exact Mass261.87
IUPAC Name1,2,3,4,5-pentachloro-6-methylbenzene
SMILESCc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C7H3Cl5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3
InChIKeyAVSIMRGRHWKCAY-UHFFFAOYSA-N
XLogP5.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.37
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentachloro-6-methylbenzene?
The IUPAC name of 1,2,3,4,5-pentachloro-6-methylbenzene (CID 13412) is 1,2,3,4,5-pentachloro-6-methylbenzene.
What is the SMILES notation for 1,2,3,4,5-pentachloro-6-methylbenzene?
The canonical SMILES for 1,2,3,4,5-pentachloro-6-methylbenzene is Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 1,2,3,4,5-pentachloro-6-methylbenzene?
The InChIKey is AVSIMRGRHWKCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3.
What are the key properties of 1,2,3,4,5-pentachloro-6-methylbenzene?
1,2,3,4,5-pentachloro-6-methylbenzene has a molecular weight of 264.37 g/mol, XLogP of 5.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentachloro-6-methylbenzene is sourced from PubChem (CID 13412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).